6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid

C30H24Cl2N2O5 — CID 53317479

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIInChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyGFIMUAOFNVBEAQ-UHFFFAOYSA-N
MW563.44 g/mol
LogP8.27
Rot. Bonds8

About 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 53317479) has the molecular formula C30H24Cl2N2O5 and a molecular weight of 563.44 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid
PubChem CID53317479
Molecular FormulaC30H24Cl2N2O5
Molecular Weight563.44 g/mol
Exact Mass562.11
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12
InChIInChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36)
InChIKeyGFIMUAOFNVBEAQ-UHFFFAOYSA-N
XLogP8.27
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid (CID 53317479) is 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid is COc1cc(C(=O)O)nc2ccc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid?
The InChIKey is GFIMUAOFNVBEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O5/c1-16(2)29-21(28(34-39-29)27-22(31)5-4-6-23(27)32)15-38-19-10-7-17(8-11-19)18-9-12-24-20(13-18)26(37-3)14-25(33-24)30(35)36/h4-14,16H,15H2,1-3H3,(H,35,36).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 563.44 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 53317479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).